2,11-dimethyl-N-[3-[[methyl(nitroso)carbamoyl]amino]propyl]pyrido[4,3-b]carbazole-5-carboxamide;hydrochloride

C23H25ClN6O3 — CID 12000957

IUPAC2,11-dimethyl-N-[3-[[methyl(nitroso)carbamoyl]amino]propyl]pyrido[4,3-b]carbazole-5-carboxamide;hydrochloride
SMILESCc1c2cn(C)ccc2c(C(=O)NCCCNC(=O)N(C)N=O)c2nc3ccccc3c12.Cl
InChIInChI=1S/C23H24N6O3.ClH/c1-14-17-13-28(2)12-9-15(17)20(21-19(14)16-7-4-5-8-18(16)26-21)22(30)24-10-6-11-25-23(31)29(3)27-32;/h4-5,7-9,12-13H,6,10-11H2,1-3H3,(H,24,30)(H,25,31);1H
InChIKeyCBHOTFXUJNLQHC-UHFFFAOYSA-N
MW468.95 g/mol
LogP4.05
Rot. Bonds6

About 2,11-dimethyl-N-[3-[[methyl(nitroso)carbamoyl]amino]propyl]pyrido[4,3-b]carbazole-5-carboxamide;hydrochloride

2,11-dimethyl-N-[3-[[methyl(nitroso)carbamoyl]amino]propyl]pyrido[4,3-b]carbazole-5-carboxamide;hydrochloride (PubChem CID 12000957) has the molecular formula C23H25ClN6O3 and a molecular weight of 468.95 g/mol. Its IUPAC name is 2,11-dimethyl-N-[3-[[methyl(nitroso)carbamoyl]amino]propyl]pyrido[4,3-b]carbazole-5-carboxamide;hydrochloride.

Molecular Properties

Compound Name2,11-dimethyl-N-[3-[[methyl(nitroso)carbamoyl]amino]propyl]pyrido[4,3-b]carbazole-5-carboxamide;hydrochloride
PubChem CID12000957
Molecular FormulaC23H25ClN6O3
Molecular Weight468.95 g/mol
Exact Mass468.17
IUPAC Name2,11-dimethyl-N-[3-[[methyl(nitroso)carbamoyl]amino]propyl]pyrido[4,3-b]carbazole-5-carboxamide;hydrochloride
SMILESCc1c2cn(C)ccc2c(C(=O)NCCCNC(=O)N(C)N=O)c2nc3ccccc3c12.Cl
InChIInChI=1S/C23H24N6O3.ClH/c1-14-17-13-28(2)12-9-15(17)20(21-19(14)16-7-4-5-8-18(16)26-21)22(30)24-10-6-11-25-23(31)29(3)27-32;/h4-5,7-9,12-13H,6,10-11H2,1-3H3,(H,24,30)(H,25,31);1H
InChIKeyCBHOTFXUJNLQHC-UHFFFAOYSA-N
XLogP4.05
TPSA108.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.95
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,11-dimethyl-N-[3-[[methyl(nitroso)carbamoyl]amino]propyl]pyrido[4,3-b]carbazole-5-carboxamide;hydrochloride?
The IUPAC name of 2,11-dimethyl-N-[3-[[methyl(nitroso)carbamoyl]amino]propyl]pyrido[4,3-b]carbazole-5-carboxamide;hydrochloride (CID 12000957) is 2,11-dimethyl-N-[3-[[methyl(nitroso)carbamoyl]amino]propyl]pyrido[4,3-b]carbazole-5-carboxamide;hydrochloride.
What is the SMILES notation for 2,11-dimethyl-N-[3-[[methyl(nitroso)carbamoyl]amino]propyl]pyrido[4,3-b]carbazole-5-carboxamide;hydrochloride?
The canonical SMILES for 2,11-dimethyl-N-[3-[[methyl(nitroso)carbamoyl]amino]propyl]pyrido[4,3-b]carbazole-5-carboxamide;hydrochloride is Cc1c2cn(C)ccc2c(C(=O)NCCCNC(=O)N(C)N=O)c2nc3ccccc3c12.Cl.
What is the InChIKey of 2,11-dimethyl-N-[3-[[methyl(nitroso)carbamoyl]amino]propyl]pyrido[4,3-b]carbazole-5-carboxamide;hydrochloride?
The InChIKey is CBHOTFXUJNLQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O3.ClH/c1-14-17-13-28(2)12-9-15(17)20(21-19(14)16-7-4-5-8-18(16)26-21)22(30)24-10-6-11-25-23(31)29(3)27-32;/h4-5,7-9,12-13H,6,10-11H2,1-3H3,(H,24,30)(H,25,31);1H.
What are the key properties of 2,11-dimethyl-N-[3-[[methyl(nitroso)carbamoyl]amino]propyl]pyrido[4,3-b]carbazole-5-carboxamide;hydrochloride?
2,11-dimethyl-N-[3-[[methyl(nitroso)carbamoyl]amino]propyl]pyrido[4,3-b]carbazole-5-carboxamide;hydrochloride has a molecular weight of 468.95 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,11-dimethyl-N-[3-[[methyl(nitroso)carbamoyl]amino]propyl]pyrido[4,3-b]carbazole-5-carboxamide;hydrochloride is sourced from PubChem (CID 12000957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).